return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for S2N2 (Disulfur dinitride)

using model chemistry: MP2=FULL/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at MP2=FULL/6-31G
 hartrees
Energy at 0K-904.019202
Energy at 298.15K-904.020852
HF Energy-903.485060
Nuclear repulsion energy180.899075
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2=FULL/6-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 524 498 0.00      
2 Ag 399 379 0.00      
3 B1u 654 621 58.82      
4 B2u 69561 66089 0.00      
5 B3g 648 616 0.00      
6 B3u 444 422 13.15      

Unscaled Zero Point Vibrational Energy (zpe) 36114.7 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 34312.5 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/6-31G
ABC
0.32185 0.13922 0.09718

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.376
S2 0.000 0.000 -1.376
N3 0.000 1.368 0.000
N4 0.000 -1.368 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.75221.94011.9401
S22.75221.94011.9401
N31.94011.94012.7351
N41.94011.94012.7351

picture of Disulfur dinitride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 N3 S2 90.357 S1 N4 S2 90.357
N3 S1 N4 89.643 N3 S2 N4 89.643
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability